CID 14353730

Ptx1

Structural Information

Molecular Formula
C47H70O15
SMILES
CC1CCOC(C1O)(C2CC3C(O2)/C=C/C(=C/C(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)CO)C)C)/C)O
InChI
InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+
InChIKey
KJWMGLBVDNMNQW-GVLZMTCSSA-N
Compound name
(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

0
Patents

874.4715 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.47878 256.1
[M+Na]+ 897.46072 254.0
[M-H]- 873.46422 256.1
[M+NH4]+ 892.50532 256.8
[M+K]+ 913.43466 264.3
[M+H-H2O]+ 857.46876 253.0
[M+HCOO]- 919.46970 258.0
[M+CH3COO]- 933.48535 261.0
[M+Na-2H]- 895.44617 264.4
[M]+ 874.47095 257.4
[M]- 874.47205 257.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.